4-hydroxy-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one

C12H12N2O2S — CID 127043463

IUPAC4-hydroxy-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(SCCc2ccccc2)[nH]1
InChIInChI=1S/C12H12N2O2S/c15-10-8-11(16)14-12(13-10)17-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,13,14,15,16)
InChIKeyBWPQYVVQLYVCMH-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.81
Rot. Bonds4

About 4-hydroxy-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one

4-hydroxy-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 127043463) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-hydroxy-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID127043463
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name4-hydroxy-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(SCCc2ccccc2)[nH]1
InChIInChI=1S/C12H12N2O2S/c15-10-8-11(16)14-12(13-10)17-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,13,14,15,16)
InChIKeyBWPQYVVQLYVCMH-UHFFFAOYSA-N
XLogP1.81
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one (CID 127043463) is 4-hydroxy-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one is O=c1cc(O)nc(SCCc2ccccc2)[nH]1.
What is the InChIKey of 4-hydroxy-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is BWPQYVVQLYVCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-10-8-11(16)14-12(13-10)17-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,13,14,15,16).
What are the key properties of 4-hydroxy-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
4-hydroxy-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 248.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 127043463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).